Germanium Basis-Sets:


Ge_DURAND-21G*_causa_1991

232 3
DURAND
0 1 2 4.0 1.0
 1.223024 -0.271876 -0.050750
 0.253814 0.646354 0.524692
0 1 1 0.0 1.0 
 0.09 1.0 1.0
0 3 1 0.0 1.0
 0.45 1.0
 
M. Causa', R. Dovesi and C. Roetti, 
``Pseudopotential Hartree-Fock study of seventeen III-V and IV-IV semiconductors'',
Phys. Rev. B 43, 11937-11943 (1991).

Ge_extended_ruiz_2003

32 7
0 0 9 2.0 0.9352
 2233310.0 0.0000395
 313044.0 0.000348
 64056.8 0.00219
 15552.0 0.0114
 4344.31 0.0483
 1368.86 0.159
 484.106 0.3535
 187.139 0.4229
 74.8445 0.1494
0 1 7 8.0 0.9278
 5165.19 -0.000434 0.00103
 1175.7 -0.00789 0.00978
 351.419 -0.0664 0.0583
 121.338 -0.1465 0.2199
 46.9314 0.2643 0.4445
 19.7761 0.737 0.394
 8.3635 0.2365 0.093
0 1 6 8.0 0.9189
 97.5662 0.00473 -0.017
 34.994 -0.0706 -0.0736
 15.0609 -0.3186 0.1458
 6.3274 0.2932 0.9938
 2.6735 0.9281 1.2549
 1.1047 0.2879 0.4207
0 3 6 10.0 1.0
 195.459 0.00478
 57.3182 0.0379
 20.7748 0.1536
 8.1369 0.3857
 2.9767 0.5762
 0.9404 0.34236
0 3 1 0.0 1.0
 0.5582 1.0
0 1 3 4.0 1.0
 2.95668 -0.04577 -0.161747
 1.08723 -0.322189 1.89298
 0.611098 0.298642 -5.99368
0 1 1 0.0 1.0
 0.1486 1.0 1.0

E. Ruiz, M. Llunell, P. Alemany,
"Calculation of exchange coupling constants in solid state transition metal compounds using localized atomic orbital basis sets",
J. Solid State Chem. 176, 400-411 (2003).


Ge2+_LC-31d_doll_2011

232 4
INPUT
4. 0 1 1 1 1 0
 4.815409 149.246579 0
 4.169515 132.844335 0
 0.591958 1.346154 0
 1.791770 -7.044223 0
0 0 3 2. 1
 3.231253 0.222180
 1.947545 -0.506616
 0.232320 0.708845
0 0 1 0. 1
 0.12 1.0
0 2 3 0. 1
 1.227805 0.223950
 0.756856 -0.229134
 0.204347 -0.576414
0 3 1 0. 1
 0.4 1.0

used for GeF2 in:

K. Doll and M. Jansen,
Ab Initio Energy Landscape of GeF2 : A System Featuring Lone Pair Structure Candidates
Angew. Chem. Int. Ed. 50, 4627-4632 (2011)

based on the pseudopotential and basis set from:

A. Bergner, M. Dolg, W. K"uchle, H. Stoll, H. Preuss, Mol. Phys. 1993, 80, 1431

Ge_pob_TZVP_2012

32 15
0 0 8 2.0 1.0
 466115.00592 0.0002248726466
 69875.420762 0.0017435426729
 15903.276716 0.0090691482206
 4501.8233453 0.0369061746850
 1466.0570924 0.1205016790700
 527.07841728 0.2874864170300
 205.00395074 0.4162232188500
 81.251596065 0.2239784569500
0 0 4 2.0 1.0
 505.74661282 -0.0251846092910
 156.96593744 -0.1189892972100
 25.761448176 0.5493013587000
 11.106654687 0.5293930912900
0 0 2 2.0 1.0
 17.272059104 -0.2285459572800
 2.9438289048 0.6837793031700
0 0 1 2.0 1.0
 1.2786569600 1.0000000000000
0 0 1 0.0 1.0
 0.3368300500 1.0000000000000
0 0 1 0.0 1.0
 0.16841502500 1.0000000000000
0 2 6 6.0 1.0
 2633.9346241 0.0022143925310
 624.00161628 0.0181408991410
 200.58528404 0.0866321849220
 75.097081525 0.2564902059200
 30.214388474 0.4265861126200
 12.440087567 0.2620052731300
0 2 3 6.0 1.0
 45.981316002 -0.0203217676780
 6.9945654416 0.3201374452700
 2.9686001327 0.5905101455500
0 2 1 2.0 1.0
 1.2044364000 1.0000000000000
0 2 1 0.0 1.0
 0.4237841000 1.0000000000000
0 2 1 0.0 1.0
 0.2118920500 1.0000000000000
0 3 5 10.0 1.0
 119.44887581 0.0105865445210
 35.062915293 0.0696012809450
 12.636924529 0.2280703528700
 4.8888672922 0.4030106722000
 1.8453195392 0.4130484701500
0 3 1 0.0 1.0
 1.9531065900 1.0000000000000
0 3 1 0.0 1.0
 0.6401807200 1.0000000000000
0 3 1 0.0 1.0
 0.1305796200 1.0000000000000

M. F. Peintinger, D. Vilela Oliveira, and T. Bredow
"Consistent Gaussian Basis Sets of Triple-Zeta Valence with 
Polarization Quality for Solid-State Calculations",
Journal of Computational Chemistry 2012, DOI: 10.1002/jcc.23153


Ge_9-7631(511d)G_baranek_2013_GeTiO3

32 8
0 0 9 2.0 0.9352
 2233310.0      0.0000395
  313044.0      0.000348
   64056.8      0.00219
   15552.0      0.0114
    4344.31     0.0483
    1368.86     0.159
     484.106    0.3535
     187.139    0.4229
      74.8445   0.1494
0 1 7 8.0 0.9278
    5165.19    -0.000434  0.00103
    1175.7     -0.00789   0.00978
     351.419   -0.0664    0.0583
     121.338   -0.1465    0.2199
      46.9314   0.2643    0.4445
      19.7761   0.737     0.394
       8.3635   0.2365    0.093
0 1 6 8.0 0.9189
      97.5662   0.00473  -0.017
      34.994   -0.0706   -0.0736
      15.0609  -0.3186    0.1458
       6.3274   0.2932    0.9938
       2.6735   0.9281    1.2549
       1.1047   0.2879    0.4207
0 3 5 10.0 1.0
     195.459    0.00478
      57.3182   0.0379
      20.7748   0.1536
       8.1369   0.3857
       2.9767   0.5762
0 3 1 0. 1.
 1.021787 1.
0 3 1 0.0 1.0
 0.379143 1.0
0 1 3 4.0 1.0
 3.001322 -0.047568 -0.161673
 1.113890 -0.345527 1.893154
 0.600035 0.274902 -5.993628
0 1 1 0.0 1.0
 0.190484 1.0 1.0

Developed for GeTiO3

G. Sophia, P. Baranek, C. Sarrazin, M. Rerat, R. Dovesi
"Systematic influence of atomic substitution on the phase diagram of ABO3 ferroelectric perovskites"
(2014)

Ge_m-pVDZ-PP_Heyd_2005

232 9
INPUT
22. 0 2 4 6 2 0
 27.242225 370.236090 0
 7.467948 9.214629 0
 45.567991 99.135034 0
 45.517505 198.271454 0
 18.245769 28.388121 0
 17.651078 56.803471 0
 52.760598 -17.967085 0
 53.136663 -26.815539 0
 14.564079 -1.383893 0
 12.631857 -2.072663 0
 3.923042 0.080334 0
 3.738774 0.238529 0
 11.407378 -0.705680 0
 18.429054 -2.475951 0
0 0 6 2 1
 2611.74 0.000656
 390.030 0.003595
 34.2279 0.100126
 15.1072 -0.434959
 2.92774 0.735500
 1.27159 0.458592
0 0 6 2 1
 2611.74 -0.000201
 390.030 -0.001176
 34.2279 -0.029187
 15.1072 0.134027
 2.92774 -0.295806
 1.27159 -0.308730
0 0 1 0 1
 0.262497 1.
0 0 1 0 1
 0.120000 1.
0 2 6 6 1
 108.379 0.002678
 22.6697 -0.080763
 5.36897 0.398676
 2.36025 0.523026
 1.00458 0.198456
 0.260840 0.007404
0 2 6 2 1
 108.379 -0.000461
 22.6697 0.016658
 5.36897 -0.091791
 2.36025 -0.148559
 1.00458 0.000308
 0.260840 0.538550
0 2 1 0 1
 0.12000 1.
0 3 6 10 1
 98.8248 0.013096
 32.0078 0.081149
 11.8456 0.243246
 4.62772 0.401474
 1.75844 0.402437
 0.609192 0.178540
0 3 1 0 1
 0.2425 1.

For calculations with HF and hybrid functionals,
it is strongly suggested to use:

TOLINTEG
7 7 7 9 30


Heyd, J.; Peralta, J. E.; Scuseria, G. E.; Martin, R. L.
Energy Band Gaps and Lattice Parameters Evaluated with the
Heyd-Scuseria-Ernzerhof Screened Hybrid Functional.
J. Chem. Phys. 2005, 123, 174101

Recently used:

P. Pernot, B. Civalleri, D. Presti, A. Savin
Prediction uncertainty of density functional approximations for
properties of crystals with cubic symmetry
J. Phys. Chem. A 119 (2015) 5288-5304

Ge_pob_DZVP_rev2

32 12
0 0 6 2 1
  93889.836642      0.0014233976060
  14097.497528      0.0109107956540
  3207.5477309      0.0541837059430
  905.76727269      0.1892282034900
  295.11014693      0.3861284700100
  101.84713141      0.3016405073600
0 0 3 2 1
  196.56719662     -0.1111877094000
  23.405292522      0.6461600736900
  9.6839116702      0.4418890456800
0 0 3 2 1
  17.269736544     -0.2302742137500
  2.8964622160      0.7301716939800
  1.2553621412      0.4619722225500
0 0 1 2 1
  1.1396354400      1.0000000000000
0 0 1 0 1
  0.2182833100      1.0000000000000  
0 2 5 6 1
  1259.2085995      0.0090115464252
  297.15626382      0.0679868416890
  94.353387522      0.2685385648800
  34.176329677      0.5365964921900
  12.816139615      0.3563351496100
0 2 3 6 1
  6.8471029784      0.3390069311900
  2.7717363939      0.5680936526400
  1.1458418175      0.2724653988400
0 2 1 0 1
  0.3917114300      1.0000000000000
0 2 1 2 1
  0.1400040000      1.0000000000000
0 3 4 10 1
  74.782168177      0.0257558602050
  21.310849759      0.1453681613200
  7.3464792363      0.3713420985900
  2.5656271395      0.4800299843600
0 3 1 0 1
  0.9421431900      1.0000000000000  
0 3 1 0 1
  0.2637066200      1.0000000000000  

D. Vilela Oliveira, M. F. Peintinger, J. Laun, and T. Bredow
"BSSE-correction scheme for consistent gaussian basis sets of double- and triple-zeta valence with polarization quality for solid-state calculations",
Journal of Computational Chemistry 2019, 40, 2364–2376 DOI: 10.1002/jcc.26013

Ge_pob_TZVP_rev2

32 15
0 0 8 2.0 1.0
  466115.00592      0.0002248726466
  69875.420762      0.0017435426729
  15903.276716      0.0090691482206
  4501.8233453      0.0369061746850
  1466.0570924      0.1205016790700
  527.07841728      0.2874864170300
  205.00395074      0.4162232188500
  81.251596065      0.2239784569500
0 0 4 2.0 1.0
  505.74661282     -0.0251846092910
  156.96593744     -0.1189892972100
  25.761448176      0.5493013587000
  11.106654687      0.5293930912900
0 0 2 2.0 1.0
  17.272059104     -0.2285459572800
  2.9438289048      0.6837793031700
0 0 1 2.0 1.0
  1.4786569600      1.0000000000000 
0 0 1 0.0 1.0
  0.4368300500      1.0000000000000 
0 0 1 0.0 1.0
  0.1684150250      1.0000000000000
0 2 6 6.0 1.0
  2633.9346241      0.0022143925310
  624.00161628      0.0181408991410
  200.58528404      0.0866321849220
  75.097081525      0.2564902059200
  30.214388474      0.4265861126200
  12.440087567      0.2620052731300
0 2 3 6.0 1.0
  45.981316002     -0.0203217676780
  6.9945654416      0.3201374452700
  2.9686001327      0.5905101455500
0 2 1 2.0 1.0
  1.2044364000      1.0000000000000
0 2 1 0.0 1.0
  0.4237841000      1.0000000000000
0 2 1 0.0 1.0
  0.1518920500      1.0000000000000
0 3 5 10.0 1.0
  119.44887581      0.0105865445210
  35.062915293      0.0696012809450
  12.636924529      0.2280703528700
  4.8888672922      0.4030106722000
  1.8453195392      0.4130484701500
0 3 1 0.0 1.0
  1.5531065900      1.0000000000000  
0 3 1 0.0 1.0
  0.6401807200      1.0000000000000  
0 3 1 0.0 1.0
  0.2805796200      1.0000000000000  

D. Vilela Oliveira, M. F. Peintinger, J. Laun, and T. Bredow
"BSSE-correction scheme for consistent gaussian basis sets of double- and triple-zeta valence with polarization quality for solid-state calculations",
Journal of Computational Chemistry 2019, 40, 2364–2376 DOI: 10.1002/jcc.26013